OEOmegaForceFieldTypeΒΆ

This namespace contains constants that are used with OEOmegaOptions::SetBuildForceField or with OEOmegaOptions::SetSearchForceField to control the force field interactions to be used for structure generation with omega.

MMFF

The Merck Molecular Force Field (MMFF).

MMFF_NOESTAT

The MMFF foecefield without electrostatics.

MMFF_TRUNC

The MMFF foecefield truncated at potential minimum.

MMFF_SHEFF

The MMFF foecefield with sheffield solvation.

MMFF94S

The 94s variation of the Merck Molecular Force Field (MMFF).

MMFF94S_NOESTAT

The MMFF94S foecefield without electrostatics.

MMFF94S_TRUNC

The MMFF94S foecefield truncated at potential minimum.

MMFF94S_SHEFF

The MMFF94S foecefield with sheffield solvation.